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Summary Geometry Related PDB entries

6Y8

Summary

Name:	(6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole
Formula:	C20 H22 F N5 O3 S
Formal charge:	0
Formula weight:	431.484 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	(6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H22FN5O3S/c1-12(2)18-17-13(10-25(18)19-16(21)9-22-20(23-19)29-3)11-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-9,11-12,18H,10H2,1-4H3/t18-/m1/s1
InChIKey	InChI	1.03	HDDKTNCZLILPNB-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ncc(F)c(n1)N2Cc3cn(nc3[C@H]2C(C)C)c4cccc(c4)[S](C)(=O)=O
SMILES	CACTVS	3.385	COc1ncc(F)c(n1)N2Cc3cn(nc3[CH]2C(C)C)c4cccc(c4)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC(C)[C@@H]1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4c(cnc(n4)OC)F
SMILES	OpenEye OEToolkits	2.0.5	CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4c(cnc(n4)OC)F

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